input word = C00057218

Metabolite InformationStructural formula
Name Pitheduloside H
Formula C100H158O49
Mw 2142.98717153
CAS RN 200127-48-6
C_ID C00057218
InChIKey KZDROHNSZUSTNN-KUUIHPIQSA-N
InChICode InChI=1S/C100H158O49/c1-15-95(10,129)25-17-19-40(3)81(126)135-51-38-132-84(71(121)65(51)115)149-96(11,16-2)26-18-20-41(4)82(127)141-57-31-100(92(128)148-91-80(68(118)62(112)49(34-103)139-91)147-88-75(125)77(144-86-73(123)66(116)60(110)47(32-101)136-86)76(42(5)134-88)143-85-72(122)63(113)50(35-104)138-85)44(29-93(57,6)7)43-21-22-54-97(12)27-24-56(94(8,9)53(97)23-28-98(54,13)99(43,14)30-55(100)107)142-90-79(146-87-74(124)67(117)61(111)48(33-102)137-87)69(119)64(114)52(140-90)39-133-89-78(59(109)46(106)37-131-89)145-83-70(120)58(108)45(105)36-130-83/h15-16,19-21,42,44-80,83-91,101-125,129H,1-2,17-18,22-39H2,3-14H3/b40-19+,41-20+/t42-,44-,45-,46-,47+,48+,49+,50-,51+,52+,53-,54+,55+,56-,57-,58-,59-,60+,61+,62+,63-,64+,65-,66-,67-,68-,69-,70+,71+,72+,73+,74+,75+,76-,77-,78+,79+,80+,83-,84-,85-,86-,87-,88-,89-,90-,91-,95+,96+,97-,98+,99+,100+/m0/s1
SMILES O=C([C@]([C@@H](C[C@]12C)O)(C[C@@H]3OC(/C(C)=C/CC[C@](C=C)(C)O[C@H](OC[C@H]4OC(/C(C)=C/CC[C@](C)(O)C=C)=O)[C@@H]([C@H]4O)O)=O)[C@](CC(C)3C)([H])C1=CC[C@@]5([H])[C@]2(CC[C@](C(C)6C)([H])[C@@]5(CC[C@@H]6O[C@H](O[C@@H]7CO[C@H](OC[C@@H]8O)[C@@H]([C@H]8O)O[C@H](OC[C@@H]9O)[C@@H]([C@H]9O)O)[C@@H]([C@H]([C@@H]7O)O)O[C@@H]([C@@H]([C@H]%10O)O)O[C@@H]([C@H]%10O)CO)C)C)O[C@H](O[C@@H]%11CO)[C@@H]([C@H]([C@@H]%11O)O)O[C@H](O[C@H]%12C)[C@@H]([C@@H]([C@H]%12O[C@@H]([C@@H]([C@H]%13O)O)O[C@H]%13CO)O[C@@H]([C@@H]([C@H]%14O)O)O[C@@H]([C@H]%14O)CO)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaePithecellobium dulce Ref.
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